N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(3-cyano-2-methyl-1H-indol-1-yl)acetamide

• ChemBase ID: 488122
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N[C@@H]1C[C@@H]2N(C(=O)CNC2=O)C1
• Canonical SMILES: N#Cc1c2ccccc2n(c1C)CC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C19H19N5O3/c1-11-14(7-20)13-4-2-3-5-15(13)23(11)10-17(25)22-12-6-16-19(27)21-8-18(26)24(16)9-12/h2-5,12,16H,6,8-10H2,1H3,(H,21,27)(H,22,25)/t12-,16+/m1/s1
• InChIKey: STILFJWLJFTWFQ-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(3-cyano-2-methyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2-(3-cyano-2-methylindol-1-yl)acetamide
• Synonyms: 2-(3-cyano-2-methyl-1H-indol-1-yl)-N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.840711
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75220084
• LogD (pH = 7.4): -0.7523385
• Log P: -0.75219905
• Molar Refractivity: 96.5626 cm^3
• Polarizability: 37.890263 Å^3
• Polar Surface Area: 107.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.92
• Polar Surface Area: 107.23 Å^2
• Rotatable Bonds: 3